ID: ALA4467662
Chembl Id: CHEMBL4467662
Cas Number: 13571-44-3
PubChem CID: 4142933
Max Phase: Preclinical
Molecular Formula: C16H12F6N2S
Molecular Weight: 378.34
Molecule Type: Unknown
Associated Items:
Canonical SMILES: FC(F)(F)c1cc(NC(=S)NCc2ccccc2)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C16H12F6N2S/c17-15(18,19)11-6-12(16(20,21)22)8-13(7-11)24-14(25)23-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,23,24,25)
Standard InChI Key: PIQMVCPITQIXGJ-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 378.34 | Molecular Weight (Monoisotopic): 378.0625 | AlogP: 5.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 24.06 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.38 | CX Basic pKa: ┄ | CX LogP: 5.47 | CX LogD: 5.47 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: -1.59 |
| 1. Carabet LA, Lallous N, Leblanc E, Ban F, Morin H, Lawn S, Ghaidi F, Lee J, Mills IG, Gleave ME, Rennie PS, Cherkasov A.. (2018) Computer-aided drug discovery of Myc-Max inhibitors as potential therapeutics for prostate cancer., 160 [PMID:30326371] [10.1016/j.ejmech.2018.09.023] |
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